(1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid

C20H32O5 — CID 70567193

IUPAC(1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid
SMILESC/C=C/O[C@H]1[C@@](C(=O)O)(C(O)=CCCCCCC)C[C@@H]2CCC[C@]21O
InChIInChI=1S/C20H32O5/c1-3-5-6-7-8-11-16(21)19(18(22)23)14-15-10-9-12-20(15,24)17(19)25-13-4-2/h4,11,13,15,17,21,24H,3,5-10,12,14H2,1-2H3,(H,22,23)/b13-4+,16-11?/t15-,17-,19-,20-/m0/s1
InChIKeyNSXMGDFJAXRFJG-XRCRRISWSA-N
MW352.47 g/mol
LogP4.32
Rot. Bonds9

About (1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid

(1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid (PubChem CID 70567193) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid
PubChem CID70567193
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid
SMILESC/C=C/O[C@H]1[C@@](C(=O)O)(C(O)=CCCCCCC)C[C@@H]2CCC[C@]21O
InChIInChI=1S/C20H32O5/c1-3-5-6-7-8-11-16(21)19(18(22)23)14-15-10-9-12-20(15,24)17(19)25-13-4-2/h4,11,13,15,17,21,24H,3,5-10,12,14H2,1-2H3,(H,22,23)/b13-4+,16-11?/t15-,17-,19-,20-/m0/s1
InChIKeyNSXMGDFJAXRFJG-XRCRRISWSA-N
XLogP4.32
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid?
The IUPAC name of (1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid (CID 70567193) is (1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid is C/C=C/O[C@H]1[C@@](C(=O)O)(C(O)=CCCCCCC)C[C@@H]2CCC[C@]21O.
What is the InChIKey of (1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid?
The InChIKey is NSXMGDFJAXRFJG-XRCRRISWSA-N. The full InChI is InChI=1S/C20H32O5/c1-3-5-6-7-8-11-16(21)19(18(22)23)14-15-10-9-12-20(15,24)17(19)25-13-4-2/h4,11,13,15,17,21,24H,3,5-10,12,14H2,1-2H3,(H,22,23)/b13-4+,16-11?/t15-,17-,19-,20-/m0/s1.
What are the key properties of (1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid?
(1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid has a molecular weight of 352.47 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid is sourced from PubChem (CID 70567193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).